Michel Dupuis

发表

Raphaël Gély, Michel Dupuis, Benoît Lobet, 1999 .

Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP)

Michel Dupuis, John D. Watts, J. Watts, 1987 .

Novel approach to characterize and compare the performance of night vision systems in representative illumination conditions

Nathalie Roy, Simon Potvin, Michel Dupuis, 2016, SPIE Defense + Security.

Directives anticipées : aspects anthropologiques et éthiques

Michel Dupuis, 2003 .

Theoretical study of the O(3P) + allene reaction

Michel Dupuis, S.-Y. Huang, Lester, 1990 .

High performance computational chemistry: An overview of NWChem a distributed parallel application

David E. Bernholdt, Tjerk P. Straatsma, Robert J. Harrison, 2000 .

Melting Free Energies of DNA Duplexes with oxidized Base Residues and Abasic sites: A Molecular Dynamics Characterization

John Miller, Michel Dupuis, Matt Ernst, 2006, BIOCOMP.

Liberté, imagination et inspiration du présent

Michel Dupuis, 1998 .

Modeling of Reactivities of Organic Molecules by Means of Ab Initio MD Method

Michel Dupuis, Misako Aida, H. Yamataka, 1999, LSSC.

PREPARATION OF THE FRENCH RAILROADS TIMETABLE GRID..

Michel Dupuis, 2004 .

L'autre ou la chose ? Veiller, garder, regarder

Michel Dupuis, 1997 .

Postacie transcendencji. Levinas - Wahl

Michel Dupuis, 2002 .

Harnessing the Department of Energy’s High-Performance Computing Expertise to Strengthen the U.S. Chemical Enterprise

David A. Dixon, Charity Plata, Michel Dupuis, 2012 .

Parallel computation of second derivatives of RHF energy on distributed memory computers

Michel Dupuis, Antonio M. Márquez, Jaime Oviedo, 1997, J. Comput. Chem..

Culture et entreprise : quelle ‘valeur’ ajoutée ?

Michel Dupuis, 2006 .

Systematic GVB study of harmonic vibrational frequencies and dipole moment derivatives; the vinyl radical C2H3 and other simple molecules

Michel Dupuis, John J. Wendoloski, J. Wendoloski, 1984 .

Maximal orbital analysis of molecular wavefunctions

Michel Dupuis, Meghana Nallapu, M. Dupuis, 2018, J. Comput. Chem..

An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM‐molecular dynamics (MD) study on cytosine deaminase

Michel Dupuis, Misako Aida, Toshiaki Matsubara, 2008, J. Comput. Chem..

Parallel computation of second derivatives of RHF energy on distributed memory computers

Michel Dupuis, Javier Fernández Sanz, Antonio M. Márquez, 1997 .

Parallel computation of the MP2 energy on distributed memory computers

Michel Dupuis, Antonio M. Márquez, 1995, J. Comput. Chem..

Henrik Ibsen und das Problem der Selbstrealisation in der Kunst

Michel Dupuis, 1996 .

Service et civilisation

Michel Dupuis, 2008 .

Ab initio self-consistent-field molecular orbital calculations on defects associated with radiation damage in alpha quartz

Michel Dupuis, John D. Watts, C. R. A. Catlow, 1991 .

New Technologies and Bioethics : A Short Reflection

Michel Dupuis, 2007 .

A complete active space valence bond (CASVB) method

Michel Dupuis, Kimihiko Hirao, Haruyuki Nakano, 1996 .

Device for presentation and dispensing of multiple products

Michel Dupuis, Veronique Guillemain, 1999 .

The role of pendant amines in the breaking and forming of molecular hydrogen catalyzed by nickel complexes.

Michel Dupuis, Simone Raugei, Bojana Ginovska-Pangovska, 2012, Chemistry.

A l'encontre de la réalité. Petite méditation réaliste

Michel Dupuis, 2002 .

NWChem: New Functionality

Tjerk P. Straatsma, Eric J. Bylaska, So Hirata, 2003, International Conference on Computational Science.

Critical assessment of the hybrid QM/MM-pol-vib approach: Small water clusters using polarizable flexible water potentials

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 2000 .

The ONIOM molecular dynamics method for biochemical applications : cytidine deaminase.

Michel Dupuis, Misako Aida, Toshiaki Matsubara, 2007 .

New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation

Michel Dupuis, M. Dupuis, 2001 .

Implementation of solvent reaction fields for electronic structure

Michel Dupuis, Daniel M. Chipman, M. Dupuis, 2002 .

Numerical integration using rys polynomials

Michel Dupuis, H. F. King, Harry F. King, 1976 .

Ab initio study on the isopropyl radical

Michel Dupuis, J. Pacansky, 1980 .

The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions

Michel Dupuis, Antonio M. Márquez, M. Dupuis, 2001 .

Toward molecular catalysts by computer.

Michel Dupuis, Simone Raugei, R. Morris Bullock, 2015, Accounts of chemical research.

Molecular symmetry and closed‐shell SCF calculations. I

Michel Dupuis, H. F. King, Harry F. King, 1977 .

Bond orders and valencies from ab initio wavefunctions: application to prototypical molecules and to the characterization of solitons in polyenes

Michel Dupuis, Hugo O. Villar, H. Villar, 1987 .

Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates

Michel Dupuis, H. F. King, Harry F. King, 1981 .

The Cope Rearrangement Revisited with Multireference Perturbation Theory

Michel Dupuis, Ernest R. Davidson, Pawel M. Kozlowski, 1995 .

Charge-dependent cavity radii for an accurate dielectric continuum model of solvation with emphasis on ions: aqueous solutes with oxo, hydroxo, amino, methyl, chloro, bromo, and fluoro functionalities.

Michel Dupuis, Bojana Ginovska, M. Dupuis, 2008, The journal of physical chemistry. A.

Theoretical three-dimensional potential-energy surface for the reaction of Be with HF

Michel Dupuis, Sally Chapman, M. Dupuis, 1983 .

The general atomic and molecular electronic structure system hondo: Version 7.0

Michel Dupuis, Hugo O. Villar, John D. Watts, 1989 .

Theoretical characterization of oxoanion, XOmn-, solvation

John Bentley, Michel Dupuis, Donald M. Camaioni, 2003 .

Charge Transport in Metal Oxides: A Theoretical Study of Hematite α-Fe2O3

Michel Dupuis, Kevin M. Rosso, M. Dupuis, 2005 .

Barrier for the H2CO --> H2+ CO reaction: A discrepancy between high-level electronic structure calculations and experiment

David Feller, Michel Dupuis, B. C. Garrett, 2000 .

A dynamic reaction coordinate approach to ab initio reaction pathways: Application to the 1,5 hexadiene Cope rearrangement

Michel Dupuis, M. Dupuis, S. Maluendes, 1990 .

Characterization of a Resting State Model of Peroxidases by ab Initio Methods: Optimized Geometries, Electronic Structures, and Relative Energies of the Sextet, Quartet, and Doublet Spin States

Michel Dupuis, Gilda H. Loew, 1997 .

Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method.

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 2008, Physical chemistry chemical physics : PCCP.

Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution.

Marat Valiev, Michel Dupuis, Paul G Tratnyek, 2008, The journal of physical chemistry. A.

The Intrinsic Reaction Coordinate and the Rotational Barrier in Silaethylene

Mark S. Gordon, Michael W. Schmidt, Michel Dupuis, 1985 .

Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.

Michel Dupuis, Simone Raugei, Roger Rousseau, 2010, The journal of physical chemistry. A.

Molecular symmetry. II. Gradient of electronic energy with respect to nuclear coordinates

Michel Dupuis, H. F. King, Harry F. King, 1978 .

Evaluation of molecular integrals over Gaussian basis functions

Michel Dupuis, H. F. King, Harry F. King, 1976 .

Dynamics-Driven Reaction Pathway in an Intramolecular Rearrangement

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 2003, Science.

Quantum Monte Carlo calculation of the singlet–triplet splitting in methylene

Peter Reynolds, Michel Dupuis, William A. Lester, 1985 .

Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines.

Michel Dupuis, Simone Raugei, Roger Rousseau, 2010, Chemical communications.

One transition state leading to two product states: ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride

Michel Dupuis, Hiroshi Yamataka, Misako Aida, 1999 .

Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.

Marat Valiev, Michel Dupuis, Karol Kowalski, 2007, The Journal of chemical physics.

Fast electron correlation methods for molecular clusters in the ground and excited states

Marat Valiev, Michel Dupuis, Hideo Sekino, 2005 .

Application of the GAPT population analysis to some organic molecules and transition structures

Michel Dupuis, Gustavo E. Scuseria, Jiani Hu, 1990 .

Parallel computation of the Moller–Plesset second‐order contribution to the electronic correlation energy

Michel Dupuis, John D. Watts, J. Watts, 1988 .

Computational Chemistry in the Environmental Molecular Sciences Laboratory

Donald R. Jones, Robert J. Harrison, Karen Schuchardt, 1999 .

Energy Derivatives and Symmetry

Michel Dupuis, H. F. King, Harry F. King, 1986 .

Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations

Michel Dupuis, Simone Raugei, R. Morris Bullock, 2011 .

Molecular symmetry in methods for electron correlation

Michel Dupuis, M. Dupuis, Eduardo Hollauer, 1992 .

On the determination of the minimum on the crossing seam of two potential energy surfaces

Michel Dupuis, Abbas Farazdel, M. Dupuis, 1991 .

Bimodal hole transport in bulk BiVO4 from computation

Michel Dupuis, Can Li, Jianjun Yang, 2018 .

Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24

Michel Dupuis, Enrico Clementi, E. Clementi, 1988 .

Electron correlation effects in hyperpolarizabilities of p-nitroaniline

Michel Dupuis, S. Chin, Julia E. Rice, 1993 .

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.

Timothy S Zwier, Michel Dupuis, B. D. Kay, 2005, Chemical reviews.

Water oxidation on a mononuclear manganese heterogeneous catalyst

Michel Dupuis, Can Li, Fuxiang Zhang, 2018, Nature Catalysis.

Integral data compression for FPS 64‐BIT processors: Improved I/O and reduced storage

Michel Dupuis, G. J. B. Hurst, 1988 .

Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.

Marat Valiev, Michel Dupuis, Kevin M Rosso, 2006, The journal of physical chemistry. B.

Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)

Michel Dupuis, Roger Rousseau, N. A. Deskins, 2009 .

Efficient hydrogen peroxide synthesis by metal-free polyterthiophene via photoelectrocatalytic dioxygen reduction

Michel Dupuis, Can Li, Bingqing Zhang, 2020 .

Frontiers, opportunities, and challenges in biochemical and chemical catalysis of CO2 fixation.

Michel Dupuis, Cheryl A Kerfeld, Grover L Waldrop, 2013, Chemical reviews.

Characterization of electronic structure and properties of a Bis(histidine) heme model complex.

Michel Dupuis, T P Straatsma, T. Straatsma, 2003, Journal of the American Chemical Society.

Computation of electron repulsion integrals using the rys quadrature method

Michel Dupuis, H. F. King, Harry F. King, 1983 .